[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane

C37H36N4Si+2 — CID 170671406

IUPAC[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane
SMILESC[N+]1=C=[N+](c2cc(C(C)(C)C)cc([Si](C)(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C37H36N4Si/c1-37(2,3)26-21-27(40-25-39(4)33-15-9-10-16-34(33)40)23-29(22-26)42(5,6)28-18-19-31-30-13-7-8-14-32(30)41(35(31)24-28)36-17-11-12-20-38-36/h7-24H,1-6H3/q+2
InChIKeyLHFLOAAESDISMQ-UHFFFAOYSA-N
MW564.81 g/mol
LogP7.59
Rot. Bonds4

About [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane

[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane (PubChem CID 170671406) has the molecular formula C37H36N4Si+2 and a molecular weight of 564.81 g/mol. Its IUPAC name is [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane.

Molecular Properties

Compound Name[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane
PubChem CID170671406
Molecular FormulaC37H36N4Si+2
Molecular Weight564.81 g/mol
Exact Mass564.27
IUPAC Name[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane
SMILESC[N+]1=C=[N+](c2cc(C(C)(C)C)cc([Si](C)(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C37H36N4Si/c1-37(2,3)26-21-27(40-25-39(4)33-15-9-10-16-34(33)40)23-29(22-26)42(5,6)28-18-19-31-30-13-7-8-14-32(30)41(35(31)24-28)36-17-11-12-20-38-36/h7-24H,1-6H3/q+2
InChIKeyLHFLOAAESDISMQ-UHFFFAOYSA-N
XLogP7.59
TPSA23.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-(1-methylimidazo[4,5-b]pyrazine-1,3-diium-3-yl)phenyl]-(9-pyridin-2-ylcarbazol-2-yl)silane
CID 170671441
3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 168799785
2-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]sulfanyl-9-pyridin-2-ylcarbazole
CID 170671489
2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167415388
N-(4-tert-butylphenyl)-9-pyridin-2-ylcarbazol-2-amine
CID 170933731
7-[[3-tert-butyl-5-[3-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indole
CID 158609920
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
3-[[3-[3-[2-[2,6-bis(trideuteriomethyl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-tert-butylphenyl]-difluoromethyl]-5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indole
CID 159520593
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260
3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-9-pyridin-2-yl-2-[3-[3-(3,4,5-trimethylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]carbazole
CID 168799546
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
5-(4-tert-butyl-2-pyridinyl)-3-[[3-tert-butyl-5-[3-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[3,2-b]indole
CID 157196043

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane?
The IUPAC name of [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane (CID 170671406) is [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane.
What is the SMILES notation for [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane?
The canonical SMILES for [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane is C[N+]1=C=[N+](c2cc(C(C)(C)C)cc([Si](C)(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane?
The InChIKey is LHFLOAAESDISMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4Si/c1-37(2,3)26-21-27(40-25-39(4)33-15-9-10-16-34(33)40)23-29(22-26)42(5,6)28-18-19-31-30-13-7-8-14-32(30)41(35(31)24-28)36-17-11-12-20-38-36/h7-24H,1-6H3/q+2.
What are the key properties of [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane?
[3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane has a molecular weight of 564.81 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-dimethyl-(9-pyridin-2-ylcarbazol-2-yl)silane is sourced from PubChem (CID 170671406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).